NMPC 311- 3,4-Methylenedioxybenzoic acid (460895)
  -OEChem-10152314313D

 55 57  0     1  0  0  0  0  0999 V2000
    1.3477    0.0389    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.4643   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -3.7141    0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -0.4273   -3.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -3.2712    1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.9712   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.3368    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.4609    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    2.7092   -1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -1.3005    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2793   -0.8867   -1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    1.5234    2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    0.5277   -0.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6370   -0.0453    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -2.5078    0.0674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0354   -0.0168    0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276    0.3353   -0.7916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5796   -1.4126    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.7458   -1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2247   -2.1239   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -2.9318    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.2395    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4194   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    1.0505    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    1.0305   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -0.0456    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    1.9774   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.4647    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    0.2483   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    1.8004   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -0.2225    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6539   -0.1156   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828    1.1007    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.7004   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346    0.3106    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    0.6822    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    1.2851   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -1.6568    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.3894    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -0.7709   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -2.8758   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.1462   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -3.8717    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.3420   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -3.5494    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617   -0.7678    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    2.8316   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    2.0770    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -0.0826   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    3.4006   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -1.2647    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937   -1.0414   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    2.0581    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    1.2620   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9411    0.3394    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 31  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 34  1  0  0  0  0
 13 54  1  0  0  0  0
 14 35  1  0  0  0  0
 14 55  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 29 49  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460895

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
152
105
51
68
78
58
4
135
57
6
109
112
91
94
21
106
137
101
27
85
77
84
2
82
158
111
80
138
46
49
153
44
88
79
34
14
53
161
86
115
120
92
146
74
108
156
13
83
66
122
73
56
140
134
72
125
41
136
141
43
104
121
151
76
157
131
17
127
150
10
59
93
38
145
87
97
96
143
31
5
142
11
47
28
116
95
110
70
30
144
64
65
149
128
100
81
133
89
39
36
148
42
99
132
123
154
12
3
48
45
103
37
129
117
75
18
22
19
23
124
114
126
52
98
8
61
32
102
16
40
113
130
71
24
55
29
155
67
69
162
7
26
35
139
54
90
60
160
20
33
15
62
119
107
159
25
63
118
9
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.43
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 -0.53
15 0.34
16 0.28
17 0.28
19 0.28
2 -0.43
21 0.66
22 0.63
23 0.63
24 0.09
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 0.08
33 0.08
34 0.08
35 0.08
4 -0.68
43 0.4
44 0.4
45 0.5
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.45
51 0.45
52 0.45
53 0.45
54 0.45
55 0.45
6 -0.57
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 5 6 21 anion
6 15 16 17 18 19 20 rings
6 24 26 27 30 31 34 rings
6 25 28 29 32 33 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
196

> <PUBCHEM_CONFORMER_ID>
0007085F00000001

> <PUBCHEM_MMFF94_ENERGY>
102.0739

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.438

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18333450954562445844
10674148 151 17632579345290885384
10930396 42 8717977553800274044
11007060 377 18129380569354249857
11421498 54 17917149390613205777
11991303 11 17895197769566211018
1200032 147 16987180257502486699
12422481 6 17458063780680969055
12516196 113 13984378877049777125
12597179 24 18343590654503668998
12664476 115 9079123251056401883
13782708 43 16734100120912960754
14028597 1 17988364762907212872
1454969 45 18335698364998610973
14790565 3 18409448106946707640
14840074 17 18040148543877208797
14856354 85 18131069372739668941
15064986 266 18043539520095794682
15131766 46 15504084400568139116
15183329 4 18343017809193192332
15849732 13 17313103076942841444
16112460 7 18130787918779677640
19319366 153 17822563984955047064
23522609 53 18198647538594347753
249057 3 18261114106621198156
3178227 256 18410016558927380409
3411729 13 18269843029473067859
392239 28 18336262354012598387
4093350 32 17060065787405775327
4340502 62 18408605837979343110
469060 322 13262954204341556786
504579 68 17774989186553132469
59755656 215 17203614774143040597
59755656 520 18342172301889013279
6081469 158 13479121380921943984
6669772 16 18343306937976127030

> <PUBCHEM_SHAPE_MULTIPOLES>
638.11
16.96
3.16
1.7
5.65
2.53
-0.55
-8.59
1.39
-2.1
0.46
0.92
0.2
-2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.946

> <PUBCHEM_SHAPE_VOLUME>
341.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
